Structural, optical, and thermal properties of MAX-phase Cr<sub>2</sub>AlB<sub>2</sub>

doi:10.1007/s11467-017-0743-1

Front. Phys.

2018, Vol. 13

Issue (2) : 136501 https://doi.org/10.1007/s11467-017-0743-1

RESEARCH ARTICLE

Structural, optical, and thermal properties of MAX-phase Cr₂AlB₂

Xiao-Hong Li^1,^2,³(

), Hong-Ling Cui¹, Rui-Zhou Zhang¹

¹. College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China
². Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
³. Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, Luoyang 471023, China

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Abstract

First-principles calculations of the structural, optical, and thermal properties of Cr₂AlB₂ are performed using the pseudopotential plane-wave method within the generalized gradient approximation (GGA). Calculation of the elastic constant and phonon dispersion indicates that Cr₂AlB₂ is mechanically and thermodynamically stable. Analysis of the band structure and density of states indicates that Cr₂AlB₂ is metallic. The thermal properties under increasing temperature and pressure are investigated using the quasi-harmonic Debye model. The results show that anharmonic effects on Cr₂AlB₂ are important at low temperature and high pressure. The calculated equilibrium primitive cell volume is 95.91 Å³ at T = 300 K, P = 0 GPa. The ability of Cr₂AlB₂ to resist volume changes becomes weaker with increasing temperature and stronger with increasing pressure. Analysis of optical properties of Cr₂AlB₂ shows that the static dielectric function of Cr₂AlB₂ is 53.1, and the refractive index n₀ is 7.3. If the incident light has a frequency exceeding 16.09 eV, which is the plasma frequency of Cr₂AlB₂, Cr₂AlB₂ changes from metallic to dielectric material.

Keywords electronic structure optical properties first-principles calculations Cr2AlB2 thermal properties

Corresponding Author(s): Xiao-Hong Li

Issue Date: 24 January 2018

Cite this article:

Xiao-Hong Li,Hong-Ling Cui,Rui-Zhou Zhang. Structural, optical, and thermal properties of MAX-phase Cr₂AlB₂[J]. Front. Phys. , 2018, 13(2): 136501.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-017-0743-1
https://academic.hep.com.cn/fop/EN/Y2018/V13/I2/136501

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